5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

C25H27F3N4O4 — CID 42644138

IUPAC5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C25H27F3N4O4/c1-30-20-9-16(3-4-21(20)36-23(30)34)11-31-8-6-24(14-31,15-35-2)22(33)32-12-17(13-32)19-10-18(5-7-29-19)25(26,27)28/h3-5,7,9-10,17H,6,8,11-15H2,1-2H3
InChIKeyXDOIWAMZLUCJLR-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.01
Rot. Bonds6

About 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one

5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 42644138) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID42644138
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C25H27F3N4O4/c1-30-20-9-16(3-4-21(20)36-23(30)34)11-31-8-6-24(14-31,15-35-2)22(33)32-12-17(13-32)19-10-18(5-7-29-19)25(26,27)28/h3-5,7,9-10,17H,6,8,11-15H2,1-2H3
InChIKeyXDOIWAMZLUCJLR-UHFFFAOYSA-N
XLogP3.01
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one (CID 42644138) is 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is COCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(Cc2ccc3oc(=O)n(C)c3c2)C1.
What is the InChIKey of 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is XDOIWAMZLUCJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-30-20-9-16(3-4-21(20)36-23(30)34)11-31-8-6-24(14-31,15-35-2)22(33)32-12-17(13-32)19-10-18(5-7-29-19)25(26,27)28/h3-5,7,9-10,17H,6,8,11-15H2,1-2H3.
What are the key properties of 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 504.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 42644138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).